GENERAL INFO

Title: 000235658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -817.453374653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4606 2.2474 2.3860 5.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0286 -79.9994 -100.2863 -7.6836 -1.7293 -0.2765

JOB |

Energies

Energy Value Units
SCF Done: -817.453413299 Eh
Zero-point correction 0.199445 Eh
Thermal correction to Energy 0.215128 Eh
Thermal correction to Enthalpy 0.216072 Eh
Thermal correction to Gibbs Free Energy 0.155520 Eh
Sum of electronic and zero-point Energies -817.253968 Eh
Sum of electronic and thermal Energies -817.238285 Eh
Sum of electronic and thermal Enthalpies -817.237341 Eh
Sum of electronic and thermal Free Energies -817.297894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6944 -1.9612 2.1806 5.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6747 -78.6869 -97.3130 -3.7624 -1.0164 4.7591

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